data_PO5
# 
_chem_comp.id                                    PO5 
_chem_comp.name                                  (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-17 
_chem_comp.pdbx_modified_date                    2008-10-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        490.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PO5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3EID 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PO5 N1   N1   N 0 1 Y N N -15.085 204.887 113.883 -5.593  1.526  0.216  N1   PO5 1  
PO5 C4   C4   C 0 1 Y N N -13.064 205.664 115.482 -4.991  -1.153 0.272  C4   PO5 2  
PO5 C5   C5   C 0 1 Y N N -13.036 206.005 114.193 -3.978  -0.245 0.213  C5   PO5 3  
PO5 C6   C6   C 0 1 Y N N -14.069 205.613 113.338 -4.286  1.122  0.184  C6   PO5 4  
PO5 C7   C7   C 0 1 Y N N -14.369 205.768 112.005 -3.500  2.285  0.125  C7   PO5 5  
PO5 C8   C8   C 0 1 Y N N -15.599 205.089 111.846 -4.377  3.373  0.123  C8   PO5 6  
PO5 C10  C10  C 0 1 Y N N -13.559 206.451 111.032 -2.025  2.346  0.075  C10  PO5 7  
PO5 C15  C15  C 0 1 Y N N -14.146 206.873 109.867 -1.365  3.581  0.023  C15  PO5 8  
PO5 C17  C17  C 0 1 Y N N -9.558  207.665 111.842 2.136   0.131  -0.121 C17  PO5 9  
PO5 C20  C20  C 0 1 Y N N -8.421  208.061 114.330 4.883   0.181  -0.468 C20  PO5 10 
PO5 C21  C21  C 0 1 Y N N -7.651  207.577 113.297 4.076   1.040  -1.200 C21  PO5 11 
PO5 C22  C22  C 0 1 Y N N -8.226  207.385 112.060 2.706   1.015  -1.027 C22  PO5 12 
PO5 C24  C24  C 0 1 N N N -6.577  207.649 115.573 7.001   -0.706 0.148  C24  PO5 13 
PO5 N2   N2   N 0 1 Y N N -15.192 204.495 115.158 -6.613  0.568  0.277  N2   PO5 14 
PO5 C3   C3   C 0 1 Y N N -14.225 204.866 115.941 -6.326  -0.713 0.304  C3   PO5 15 
PO5 N9   N9   N 0 1 Y N N -16.030 204.552 112.990 -5.610  2.924  0.171  N9   PO5 16 
PO5 N11  N11  N 0 1 Y N N -12.262 206.629 111.302 -1.300  1.227  0.083  N11  PO5 17 
PO5 C12  C12  C 0 1 Y N N -11.528 207.261 110.377 0.022   1.282  0.039  C12  PO5 18 
PO5 N13  N13  N 0 1 Y N N -12.009 207.707 109.214 0.670   2.436  -0.015 N13  PO5 19 
PO5 C14  C14  C 0 1 Y N N -13.306 207.503 108.986 0.015   3.588  -0.022 C14  PO5 20 
PO5 N16  N16  N 0 1 N N N -10.160 207.483 110.587 0.746   0.101  0.050  N16  PO5 21 
PO5 C18  C18  C 0 1 Y N N -10.310 208.149 112.887 2.944   -0.729 0.611  C18  PO5 22 
PO5 C19  C19  C 0 1 Y N N -9.752  208.344 114.130 4.314   -0.703 0.437  C19  PO5 23 
PO5 O23  O23  O 0 1 N N N -7.867  208.250 115.581 6.231   0.205  -0.638 O23  PO5 24 
PO5 C25  C25  C 0 1 N N S -5.795  208.219 116.733 8.486   -0.534 -0.179 C25  PO5 25 
PO5 O26  O26  O 0 1 N N N -5.374  209.529 116.364 8.914   0.768  0.224  O26  PO5 26 
PO5 C27  C27  C 0 1 N N N -6.695  208.270 117.954 9.299   -1.592 0.568  C27  PO5 27 
PO5 N28  N28  N 0 1 N N N -5.887  208.550 119.170 10.716  -1.474 0.197  N28  PO5 28 
PO5 C29  C29  C 0 1 N N N -6.689  209.139 120.275 11.575  -2.145 1.181  C29  PO5 29 
PO5 C30  C30  C 0 1 N N N -5.100  207.368 119.602 10.952  -2.001 -1.154 C30  PO5 30 
PO5 N31  N31  N 0 1 N N N -14.236 204.513 117.270 -7.356  -1.647 0.364  N31  PO5 31 
PO5 C32  C32  C 0 1 N N N -14.656 205.451 118.303 -7.069  -3.081 0.522  C32  PO5 32 
PO5 C33  C33  C 0 1 N N N -15.231 204.672 119.470 -7.842  -3.851 -0.555 C33  PO5 33 
PO5 O34  O34  O 0 1 N N N -14.291 203.676 119.886 -9.219  -3.469 -0.509 O34  PO5 34 
PO5 C35  C35  C 0 1 N N N -14.147 202.690 118.868 -9.454  -2.088 -0.794 C35  PO5 35 
PO5 C36  C36  C 0 1 N N N -13.464 203.350 117.694 -8.764  -1.228 0.276  C36  PO5 36 
PO5 H4   H4   H 0 1 N N N -12.276 205.956 116.160 -4.770  -2.210 0.294  H4   PO5 37 
PO5 H5   H5   H 0 1 N N N -12.211 206.587 113.808 -2.950  -0.575 0.188  H5   PO5 38 
PO5 H8   H8   H 0 1 N N N -16.129 205.013 110.908 -4.089  4.413  0.084  H8   PO5 39 
PO5 H15  H15  H 0 1 N N N -15.195 206.720 109.659 -1.923  4.506  0.019  H15  PO5 40 
PO5 H21  H21  H 0 1 N N N -6.607  207.350 113.455 4.519   1.728  -1.904 H21  PO5 41 
PO5 H22  H22  H 0 1 N N N -7.623  207.009 111.247 2.078   1.684  -1.597 H22  PO5 42 
PO5 H24  H24  H 0 1 N N N -6.669  206.558 115.680 6.836   -0.503 1.206  H24  PO5 43 
PO5 H24A H24A H 0 0 N N N -6.062  207.858 114.624 6.696   -1.728 -0.078 H24A PO5 44 
PO5 H14  H14  H 0 1 N N N -13.720 207.855 108.052 0.555   4.522  -0.062 H14  PO5 45 
PO5 HN16 HN16 H 0 0 N N N -9.568  207.514 109.782 0.291   -0.746 0.176  HN16 PO5 46 
PO5 H18  H18  H 0 1 N N N -11.353 208.379 112.730 2.502   -1.417 1.316  H18  PO5 47 
PO5 H19  H19  H 0 1 N N N -10.356 208.717 114.944 4.943   -1.372 1.006  H19  PO5 48 
PO5 H25  H25  H 0 1 N N N -4.918  207.600 116.972 8.638   -0.650 -1.252 H25  PO5 49 
PO5 HO26 HO26 H 0 0 N N N -5.280  210.063 117.144 8.808   0.942  1.170  HO26 PO5 50 
PO5 H27  H27  H 0 1 N N N -7.442  209.067 117.822 9.191   -1.442 1.642  H27  PO5 51 
PO5 H27A H27A H 0 0 N N N -7.200  207.300 118.071 8.936   -2.585 0.302  H27A PO5 52 
PO5 H29  H29  H 0 1 N N N -6.048  209.284 121.157 11.373  -3.216 1.171  H29  PO5 53 
PO5 H29A H29A H 0 0 N N N -7.097  210.109 119.955 12.621  -1.970 0.929  H29A PO5 54 
PO5 H29B H29B H 0 0 N N N -7.515  208.459 120.531 11.370  -1.746 2.175  H29B PO5 55 
PO5 H30  H30  H 0 1 N N N -4.905  206.720 118.735 10.354  -1.440 -1.872 H30  PO5 56 
PO5 H30A H30A H 0 0 N N N -4.144  207.701 120.032 12.008  -1.901 -1.403 H30A PO5 57 
PO5 H30B H30B H 0 0 N N N -5.667  206.807 120.359 10.668  -3.053 -1.188 H30B PO5 58 
PO5 H32  H32  H 0 1 N N N -13.791 206.040 118.642 -6.000  -3.258 0.403  H32  PO5 59 
PO5 H32A H32A H 0 0 N N N -15.419 206.133 117.899 -7.389  -3.412 1.510  H32A PO5 60 
PO5 H33  H33  H 0 1 N N N -15.433 205.358 120.306 -7.432  -3.614 -1.537 H33  PO5 61 
PO5 H33A H33A H 0 0 N N N -16.168 204.186 119.161 -7.755  -4.922 -0.371 H33A PO5 62 
PO5 H35  H35  H 0 1 N N N -13.540 201.850 119.237 -9.049  -1.845 -1.777 H35  PO5 63 
PO5 H35A H35A H 0 0 N N N -15.129 202.293 118.572 -10.526 -1.891 -0.783 H35A PO5 64 
PO5 H36  H36  H 0 1 N N N -13.394 202.634 116.862 -9.251  -1.376 1.240  H36  PO5 65 
PO5 H36A H36A H 0 0 N N N -12.454 203.670 117.991 -8.817  -0.176 -0.005 H36A PO5 66 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PO5 N9  N1   SING Y N 1  
PO5 C6  N1   SING Y N 2  
PO5 N1  N2   SING N N 3  
PO5 C5  C4   DOUB Y N 4  
PO5 C4  C3   SING N N 5  
PO5 C4  H4   SING Y N 6  
PO5 C6  C5   SING Y N 7  
PO5 C5  H5   SING Y N 8  
PO5 C7  C6   DOUB Y N 9  
PO5 C10 C7   SING Y N 10 
PO5 C8  C7   SING N N 11 
PO5 C8  N9   DOUB N N 12 
PO5 C8  H8   SING Y N 13 
PO5 C15 C10  DOUB Y N 14 
PO5 C10 N11  SING N N 15 
PO5 C14 C15  SING Y N 16 
PO5 C15 H15  SING Y N 17 
PO5 N16 C17  SING N N 18 
PO5 C17 C22  DOUB Y N 19 
PO5 C17 C18  SING N N 20 
PO5 C21 C20  DOUB Y N 21 
PO5 C19 C20  SING N N 22 
PO5 C20 O23  SING N N 23 
PO5 C22 C21  SING N N 24 
PO5 C21 H21  SING N N 25 
PO5 C22 H22  SING N N 26 
PO5 C24 O23  SING Y N 27 
PO5 C24 C25  SING N N 28 
PO5 C24 H24  SING Y N 29 
PO5 C24 H24A SING Y N 30 
PO5 N2  C3   DOUB N N 31 
PO5 C3  N31  SING Y N 32 
PO5 C12 N11  DOUB Y N 33 
PO5 N13 C12  SING Y N 34 
PO5 C12 N16  SING N N 35 
PO5 C14 N13  DOUB N N 36 
PO5 C14 H14  SING N N 37 
PO5 N16 HN16 SING Y N 38 
PO5 C18 C19  DOUB N N 39 
PO5 C18 H18  SING Y N 40 
PO5 C19 H19  SING N N 41 
PO5 O26 C25  SING N N 42 
PO5 C25 C27  SING N N 43 
PO5 C25 H25  SING N N 44 
PO5 O26 HO26 SING N N 45 
PO5 C27 N28  SING N N 46 
PO5 C27 H27  SING N N 47 
PO5 C27 H27A SING N N 48 
PO5 N28 C30  SING N N 49 
PO5 N28 C29  SING N N 50 
PO5 C29 H29  SING N N 51 
PO5 C29 H29A SING N N 52 
PO5 C29 H29B SING N N 53 
PO5 C30 H30  SING N N 54 
PO5 C30 H30A SING N N 55 
PO5 C30 H30B SING N N 56 
PO5 N31 C36  SING N N 57 
PO5 N31 C32  SING N N 58 
PO5 C32 C33  SING N N 59 
PO5 C32 H32  SING N N 60 
PO5 C32 H32A SING N N 61 
PO5 C33 O34  SING N N 62 
PO5 C33 H33  SING N N 63 
PO5 C33 H33A SING N N 64 
PO5 C35 O34  SING N N 65 
PO5 C36 C35  SING N N 66 
PO5 C35 H35  SING N N 67 
PO5 C35 H35A SING N N 68 
PO5 C36 H36  SING N N 69 
PO5 C36 H36A SING N N 70 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PO5 SMILES           ACDLabs              10.04 n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5                                                                                                                                                 
PO5 InChI            InChI                1.02b InChI=1/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1/f/h28H 
PO5 InChIKey         InChI                1.02b GBRORGYPYNNDGL-YNTSDMRYDG                                                                                                                                                                                
PO5 SMILES_CANONICAL CACTVS               3.341 CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1                                                                                                                                             
PO5 SMILES           CACTVS               3.341 CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1                                                                                                                                              
PO5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O                                                                                                                                            
PO5 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O                                                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PO5 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol 
PO5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-dimethylamino-3-[4-[[4-(6-morpholin-4-ylpyrazolo[5,1-f]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol   
# 
